Information card for entry 4120896

Structure parameters

• Formula: C57.5 H69 Cl2 Fe Mn2 N11 O12.5
• Calculated formula: C57.5 H67 Cl2 Fe Mn2 N11 O12.5
• Title of publication: Rational Design of a Photomagnetic Chain: Bridging Single-Molecule Magnets with a Spin-Crossover Complex
• Authors of publication: Rodica Ababei; Céline Pichon; Olivier Roubeau; Yang-Guang Li; Nicolas Bréfuel; Lionel Buisson; Philippe Guionneau; Corine Mathonière; Rodolphe Clérac
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14840 - 14853
• a: 15.187 ± 0.003 Å
• b: 30.083 ± 0.006 Å
• c: 14.054 ± 0.003 Å
• α: 90°
• β: 99.04 ± 0.03°
• γ: 90°
• Cell volume: 6341 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes